CID 3085375

Einecs 269-934-6

Structural Information

Molecular Formula
C17H12N2O3
SMILES
C1=CC=C(C=C1)C2=NC=CN2C(=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C17H12N2O3/c20-16(13-6-8-14(9-7-13)17(21)22)19-11-10-18-15(19)12-4-2-1-3-5-12/h1-11H,(H,21,22)
InChIKey
WTHIQILJEIBYQS-UHFFFAOYSA-N
Compound name
4-(2-phenylimidazole-1-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.08478 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.09206 165.6
[M+Na]+ 315.07400 173.1
[M-H]- 291.07750 172.0
[M+NH4]+ 310.11860 178.5
[M+K]+ 331.04794 168.5
[M+H-H2O]+ 275.08204 156.2
[M+HCOO]- 337.08298 185.9
[M+CH3COO]- 351.09863 176.7
[M+Na-2H]- 313.05945 167.6
[M]+ 292.08423 165.3
[M]- 292.08533 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.